CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI192261 (105898)

Formula C₁₇H₁₃Cl₂F₃N₂O

MW 389.21

InChIKey GBFKIHJZPMECCF-LQFNOIFHNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 38

Number_Heavy_Atoms 25

Number_Rings 3

Number_Bonds 40

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 3

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 4.84

logP 5.4741

PSA 41.99

MR 89.0492

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -130.02564

PM7_Total_Energy_ev -4861.33553

PM7_Electronic_Energy_ev -34975.39238

PM7_Dipole_Debye 5.82511

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.787

PM7_LUMO_Energy_ev -1.378

PM7_COSMO_Area_square_ang 333.62

PM7_COSMO_Volue_cubic_ang 407.06

PM7_Electron_Affinity_ev 1.378

PM7_Ionization_Energy_ev 9.787

PM7_Energy_Gap_ev 8.409

PM7_Global_Hardness_ev 4.2045

PM7_Global_Softness_ev 0.23784040908550363

PM7_Chemical_Potential_ev -5.5825

PM7_Electronigativity_ev 5.5825

PM7_Back_Donation_Energy_ev -1.051125

PM7_Electrophilicity_ev 3.706065673682959

OPENEYE_Name ~{N}-[(1~{R},2~{R})-2-(2,4-dichlorophenyl)cyclobutyl]-2-(trifluoromethyl)pyridine-3-carboxamide

SMILES c1cc(c(nc1)C(F)(F)F)C(=O)NC2CCC2c3ccc(cc3Cl)Cl

Canonical_SMILES Clc1ccc(c(c1)Cl)[C@H]1CC[C@H]1NC(=O)c1cccnc1C(F)(F)F

InChI 1/C17H13Cl2F3N2O/c18-9-3-4-10(13(19)8-9)11-5-6-14(11)24-16(25)12-2-1-7-23-15(12)17(20,21)22/h1-4,7-8,11,14H,5-6H2,(H,24,25)/f/h24H

InChI_3D 1S/C17H13Cl2F3N2O/c18-9-3-4-10(13(19)8-9)11-5-6-14(11)24-16(25)12-2-1-7-23-15(12)17(20,21)22/h1-4,7-8,11,14H,5-6H2,(H,24,25)/t11-,14-/m1/s1

AuxInfo 1/1/N:1,2,4,3,13,14,6,5,9,8,15,7,10,16,11,12,17,24,25,21,22,23,18,19,20/E:(20,21,22)/F:m/E:m/rA:38cCCCCCCCCCCCCCCCCCNNOFFFClClHHHHHHHHHHHHH/rB:d1;;d3;;s1;s2;s3;s4d5;s5d8;d7;s7;;s13;s8s13;s14s15;s11;d6s11;s12s16;d12;s17;s17;s17;s9;s10;s1;s2;s3;s4;s5;s6;s13;s13;s14;s14;s15;s16;s19;/rC:-.8675,.4975,0;;6.2697,-4.6405,0;7.135,-5.1418,0;8.0092,-3.643,0;-.8675,1.5027,0;.8675,.4975,0;6.2742,-3.6353,0;8.0047,-4.6482,0;7.1439,-3.1315,0;.8675,1.5027,0;2.3818,-.3797,0;5.2612,-1.8928,0;4.3959,-1.3916,0;4.7599,-2.7581,0;3.8946,-2.2569,0;1.735,2.0001,0;0,2.0104,0;2.3803,-1.3797,0;3.2485,.119,0;1.2376,2.8676,0;2.2324,1.1326,0;2.6025,2.4976,0;8.8678,-5.1532,0;7.1483,-2.1315,0;-1.3001,.2469,0;0,-.5,0;5.836,-4.8893,0;7.1328,-5.6418,0;8.444,-3.3962,0;-1.3012,1.7514,0;5.6938,-2.1435,0;5.5118,-1.4602,0;4.6465,-.9589,0;3.9632,-1.141,0;4.5093,-3.1908,0;3.644,-2.6895,0;1.9469,-1.6291,0;

Duplicates ChEBI192261;ChEBI192262

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192250-0000192499/ChEBI192261.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192250-0000192499/ChEBI192261.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192250-0000192499/ChEBI192261.sdf

Formula	C₁₇H₁₃Cl₂F₃N₂O
MW	389.21
InChIKey	GBFKIHJZPMECCF-LQFNOIFHNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	38
Number_Heavy_Atoms	25
Number_Rings	3
Number_Bonds	40
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	3
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	4.84
logP	5.4741
PSA	41.99
MR	89.0492
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-130.02564
PM7_Total_Energy_ev	-4861.33553
PM7_Electronic_Energy_ev	-34975.39238
PM7_Dipole_Debye	5.82511
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.787
PM7_LUMO_Energy_ev	-1.378
PM7_COSMO_Area_square_ang	333.62
PM7_COSMO_Volue_cubic_ang	407.06
PM7_Electron_Affinity_ev	1.378
PM7_Ionization_Energy_ev	9.787
PM7_Energy_Gap_ev	8.409
PM7_Global_Hardness_ev	4.2045
PM7_Global_Softness_ev	0.23784040908550363
PM7_Chemical_Potential_ev	-5.5825
PM7_Electronigativity_ev	5.5825
PM7_Back_Donation_Energy_ev	-1.051125
PM7_Electrophilicity_ev	3.706065673682959
OPENEYE_Name	~{N}-[(1~{R},2~{R})-2-(2,4-dichlorophenyl)cyclobutyl]-2-(trifluoromethyl)pyridine-3-carboxamide
SMILES	c1cc(c(nc1)C(F)(F)F)C(=O)NC2CCC2c3ccc(cc3Cl)Cl
Canonical_SMILES	Clc1ccc(c(c1)Cl)[C@H]1CC[C@H]1NC(=O)c1cccnc1C(F)(F)F
InChI	1/C17H13Cl2F3N2O/c18-9-3-4-10(13(19)8-9)11-5-6-14(11)24-16(25)12-2-1-7-23-15(12)17(20,21)22/h1-4,7-8,11,14H,5-6H2,(H,24,25)/f/h24H
InChI_3D	1S/C17H13Cl2F3N2O/c18-9-3-4-10(13(19)8-9)11-5-6-14(11)24-16(25)12-2-1-7-23-15(12)17(20,21)22/h1-4,7-8,11,14H,5-6H2,(H,24,25)/t11-,14-/m1/s1
AuxInfo	1/1/N:1,2,4,3,13,14,6,5,9,8,15,7,10,16,11,12,17,24,25,21,22,23,18,19,20/E:(20,21,22)/F:m/E:m/rA:38cCCCCCCCCCCCCCCCCCNNOFFFClClHHHHHHHHHHHHH/rB:d1;;d3;;s1;s2;s3;s4d5;s5d8;d7;s7;;s13;s8s13;s14s15;s11;d6s11;s12s16;d12;s17;s17;s17;s9;s10;s1;s2;s3;s4;s5;s6;s13;s13;s14;s14;s15;s16;s19;/rC:-.8675,.4975,0;;6.2697,-4.6405,0;7.135,-5.1418,0;8.0092,-3.643,0;-.8675,1.5027,0;.8675,.4975,0;6.2742,-3.6353,0;8.0047,-4.6482,0;7.1439,-3.1315,0;.8675,1.5027,0;2.3818,-.3797,0;5.2612,-1.8928,0;4.3959,-1.3916,0;4.7599,-2.7581,0;3.8946,-2.2569,0;1.735,2.0001,0;0,2.0104,0;2.3803,-1.3797,0;3.2485,.119,0;1.2376,2.8676,0;2.2324,1.1326,0;2.6025,2.4976,0;8.8678,-5.1532,0;7.1483,-2.1315,0;-1.3001,.2469,0;0,-.5,0;5.836,-4.8893,0;7.1328,-5.6418,0;8.444,-3.3962,0;-1.3012,1.7514,0;5.6938,-2.1435,0;5.5118,-1.4602,0;4.6465,-.9589,0;3.9632,-1.141,0;4.5093,-3.1908,0;3.644,-2.6895,0;1.9469,-1.6291,0;
Duplicates	ChEBI192261;ChEBI192262
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192250-0000192499/ChEBI192261.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192250-0000192499/ChEBI192261.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192250-0000192499/ChEBI192261.sdf